2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile

C12H6Cl2N4 — CID 168542594

IUPAC2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile
SMILESN#CCc1cc(Cl)c(NC=C(C#N)C#N)c(Cl)c1
InChIInChI=1S/C12H6Cl2N4/c13-10-3-8(1-2-15)4-11(14)12(10)18-7-9(5-16)6-17/h3-4,7,18H,1H2
InChIKeyXDIITKCWJZLANI-UHFFFAOYSA-N
MW277.11 g/mol
LogP3.40
Rot. Bonds3

About 2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile

2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile (PubChem CID 168542594) has the molecular formula C12H6Cl2N4 and a molecular weight of 277.11 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile
PubChem CID168542594
Molecular FormulaC12H6Cl2N4
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile
SMILESN#CCc1cc(Cl)c(NC=C(C#N)C#N)c(Cl)c1
InChIInChI=1S/C12H6Cl2N4/c13-10-3-8(1-2-15)4-11(14)12(10)18-7-9(5-16)6-17/h3-4,7,18H,1H2
InChIKeyXDIITKCWJZLANI-UHFFFAOYSA-N
XLogP3.40
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile (CID 168542594) is 2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile is N#CCc1cc(Cl)c(NC=C(C#N)C#N)c(Cl)c1.
What is the InChIKey of 2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile?
The InChIKey is XDIITKCWJZLANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N4/c13-10-3-8(1-2-15)4-11(14)12(10)18-7-9(5-16)6-17/h3-4,7,18H,1H2.
What are the key properties of 2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile?
2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile has a molecular weight of 277.11 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-(cyanomethyl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).